From chemistry-request@server.ccl.net Wed Feb 14 06:22:25 2001 Received: from pump3.york.ac.uk (pump3.york.ac.uk [144.32.128.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1EBMPw29554 for ; Wed, 14 Feb 2001 06:22:25 -0500 Received: from york.ac.uk (benny.york.ac.uk [144.32.180.37]) by pump3.york.ac.uk (8.10.2/8.10.2) with ESMTP id f1EBKPY19988 for ; Wed, 14 Feb 2001 11:20:25 GMT Message-ID: <3A8A6AC7.25EBE519@york.ac.uk> Date: Wed, 14 Feb 2001 11:23:51 +0000 From: Meike Reinhold X-Mailer: Mozilla 4.7 [en-gb] (WinNT; I) X-Accept-Language: en,de MIME-Version: 1.0 To: chemistry Subject: Second negative frequencies Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, more than one negative frequency at a TS ar ea nuisance, which I had to put up with quite a lot. I tried all the suggestions which were made earlier, but heard with interest about the error you assigned to frequency calculations. Could anybody recommend a paper about this? Thanks, Meike From chemistry-request@server.ccl.net Wed Feb 14 07:27:45 2001 Received: from finch-post-12.mail.demon.net (finch-post-12.mail.demon.net [194.217.242.41]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1ECRiw30696 for ; Wed, 14 Feb 2001 07:27:45 -0500 Received: from chmqst.demon.co.uk ([158.152.83.101] helo=daisy) by finch-post-12.mail.demon.net with esmtp (Exim 2.12 #1) id 14T127-00093G-0C for chemistry@ccl.net; Wed, 14 Feb 2001 12:27:43 +0000 From: "David Livingstone" Organization: ChemQuest To: chemistry@ccl.net Date: Wed, 14 Feb 2001 12:24:10 +0100 MIME-Version: 1.0 Content-type: text/enriched; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:Review on Principle Component Analysis Reply-to: davel@chmqst.demon.co.uk Message-ID: <3A8A78EA.3004.25603D@localhost> X-Confirm-Reading-To: davel@chmqst.demon.co.uk X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) 0100,0100,0100Hi, FF00,0000,0000> I am looking for a review article alongwith examples on Principle > Component Analysis as applied to QSAR. It should be written for > beginners. > Name: Prashant desai > e-mail: pradesai@bol.net.in I can recommend my book (well I would, wouldn't I ?) which treats PCA and several related methods in QSAR: "Data Analysis for Chemists: Applications to QSAR and chemical product design" Oxford University Press, 1995, ISBN 0 19 855728 0. I won't take up any more bandwidth here, e-mail me if you are interested and I can send you a table of contents and extracts from a couple of reviews. Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Feb 14 07:49:44 2001 Received: from atom.cem.uct.ac.za (hydrogen.cem.uct.ac.za [137.158.164.149]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1ECnQw30805 for ; Wed, 14 Feb 2001 07:49:39 -0500 Received: from simba.cem.uct.ac.za (simba.cem.uct.ac.za [10.10.10.100]) by atom.cem.uct.ac.za (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id OAA01523 for ; Wed, 14 Feb 2001 14:49:43 +0200 (SAST) Date: Wed, 14 Feb 2001 14:49:43 +0200 (SAST) From: Jeff Chen X-Sender: jchen@simba.cem.uct.ac.za To: chemistry Subject: G98 .rwf file In-Reply-To: <3A8A6AC7.25EBE519@york.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII To all the computational Chemistry experts, I am currently using G98 to run a few MP2 jobs with a relatively large basis set. However, the ".rwf" file in the scratch directory ends up becoming so ridiculously huge and it eventually crashes the system every time I try. Can any one please tell me how to reduce that ".rwf" file without altering the nature of my calculations. I tried the %mem keyword but it did not help out at all. Please please Help. Thank you sincerely The ignorant one Jeff Chen From chemistry-request@server.ccl.net Wed Feb 14 08:07:47 2001 Received: from gate.syntem-sa.fr (gate.syntem-sa.fr [146.19.248.65]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1ED7kw30886 for ; Wed, 14 Feb 2001 08:07:47 -0500 Received: (from uucp@localhost) by gate.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) id OAA30696; Wed, 14 Feb 2001 14:04:45 +0100 (MET) Received: from syntem-sa.fr(10.0.0.2) by gate.syntem-sa.fr via smap (4.1) id xma231928; Wed, 14 Feb 01 14:04:37 +0100 Received: from victoria.syntem-sa.fr (victoria.syntem-sa.fr [10.0.0.44]) by laetitia.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id OAA77860; Wed, 14 Feb 2001 14:02:09 +0100 (MET) Received: from syntem-sa.fr (localhost [127.0.0.1]) by victoria.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id OAA03449; Wed, 14 Feb 2001 14:07:44 +0100 (MET) Sender: dturner@syntem-sa.fr Message-ID: <3A8A8320.FA75DCB6@syntem-sa.fr> Date: Wed, 14 Feb 2001 14:07:44 +0100 From: David Turner Reply-To: dturner@syntem.com Organization: Computational Drug Design, Syntem X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Meike Reinhold CC: chemistry Subject: Re: CCL:Second negative frequencies References: <3A8A6AC7.25EBE519@york.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Try Scott and Radom, J Phys Chem, 1996, 100, 16502-16513. The paper gives rms errors for 19 different approaches applied to inverse frequencies for 1066 individual vibrations. David Meike Reinhold wrote: > > Dear all, > more than one negative frequency at a TS ar ea nuisance, which I had to > put up with quite a lot. I tried all the suggestions which were made > earlier, but heard with interest about the error you assigned to > frequency calculations. Could anybody recommend a paper about this? > Thanks, > Meike > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- ________________________________________________________________ David Turner Synt:em Senior Modeling Scientist Parc Scientifique G.Besse Computational Drug Discovery 30000 Nimes email: dturner@syntem.com France Tel: Switchboard: +33 (0)4 66 04 86 66 Fax: +33 (0)4 66 04 86 67 Direct Line: +33 (0)4 66 04 22 85 ________________________________________________________________ Discover New Drugs, Discover Synt:em http://www.syntem.com ________________________________________________________________ From chemistry-request@server.ccl.net Wed Feb 14 10:24:00 2001 Received: from clever.visp-europe.psi.com (clever.visp-europe.psi.com [212.222.105.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1EFNxw31752 for ; Wed, 14 Feb 2001 10:23:59 -0500 Received: from n65-122.berlin.snafu.de ([194.42.65.122] helo=mailrechner) by clever.visp-europe.psi.com with smtp (Exim 3.22 #1) id 14T3kk-0004UA-00 for chemistry@ccl.net; Wed, 14 Feb 2001 16:21:58 +0100 From: drugdes@snafu.de To: chemistry@ccl.net Date: Wed, 14 Feb 2001 16:21:39 +0100 MIME-Version: 1.0 Content-type: text/enriched; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL:Review on Principle Component Analysis Priority: normal X-mailer: Pegasus Mail for Win32 (v3.11) Message-Id: See the article: R. Franke and A. Gruska: "Principal Component and Factor Analysis", p. 113-163 in: "Chemometric Methods in Molecular Design" / ed. by Han van de Waterbeemd. - Weinheim; New York; Basel; Cambridge; Tokyo: VCH, 1995 On 13 Nov 00, at 11:54, Prashant Desai wrote: 7F00,0000,0000> I am looking for a review article alongwith examples on Principle > Component Analysis as applied to QSAR. It should be written for > beginners. > Name: Prashant desai > e-mail: 0000,8000,0000pradesai@bol.net.in 7F00,0000,0000> > > -= This is automatically added to each message by mailing script =- > 0000,8000,0000CHEMISTRY@ccl.net7F00,0000,0000 -- To Everybody | 0000,8000,0000CHEMISTRY- REQUEST@ccl.net7F00,0000,0000 -- To Admins > 0000,8000,0000MAILSERV@ccl.net7F00,0000,0000 -- HELP CHEMISTRY or HELP SEARCH > 0000,8000,0000CHEMISTRY-SEARCH@ccl.net7F00,0000,0000 -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: 0000,8000,0000http://www.ccl.net/chemistry/7F00,0000,0000 | Jan: 0000,8000,0000jkl@ccl.net 7F00,0000,0000> > > > > > -------------------------------------------------------------- Prof. R. Franke / DC A. Gruska Consulting in Drug Design GbR phone: +49-33397-62396 Gartenstrasse 14 fax: +49-33397-62154 D-16352 Basdorf bei Berlin email: drugdes@berlin.snafu.de -------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Feb 14 10:37:49 2001 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1EFbmw32072 for ; Wed, 14 Feb 2001 10:37:49 -0500 Received: from cedar-f.csc.fi (cedar.csc.fi [128.214.248.26]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id RAA30363 for ; Wed, 14 Feb 2001 17:37:48 +0200 Date: Wed, 14 Feb 2001 17:37:48 +0200 From: Maija Lahtela To: chemistry@ccl.net Subject: Program for planning syntheses in organic chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am interested in simple and easy to use (possible free and cheap) programs that could be used in high school for teaching in organic chemistry synthesizing planning. In the program you could give starting compounds and program would give possible products. Or user could give the structure of the compund which he wishes to synthesize. Thank in advance! Maija Lahtela-Kakkonen ***************************************************** Maija Lahtela-Kakkonen, Application Scientist / Chemistry CSC-Scientific Computing Tekniikantie 15 a D, P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 /050-3819506, FAX 358-9-4572302 E-MAIL mlahtela@csc.fi, Internet:www.csc.fi **************************************************** From chemistry-request@server.ccl.net Wed Feb 14 11:52:18 2001 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1EGqGw00793 for ; Wed, 14 Feb 2001 11:52:16 -0500 Received: from mail.chem.tamu.edu ([165.91.177.32]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Wed, 14 Feb 2001 11:03:40 -0600 Sender: yubo@ccl.net Message-ID: <3A8A63A5.38D697D0@mail.chem.tamu.edu> Date: Wed, 14 Feb 2001 10:53:26 +0000 From: Yubo Fan Organization: Chemistry Department, Texas A&M University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: zh-CN, en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Summary: ONIOM and gen cannot work together Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thanks for all replies. I have solve this problem by Ata's advice. Just add two blank lines at the end of the molecular specification input. Below is the question and the replies: Hi, everyone, Today, I tried ONIOM method to calculate a rather big system containing a Nickel atom. I used a modified lanl2dz basis set to Ni and 6-31++G** to all atoms in the directly coordinated groups. B3LYP was used for this part of the molecule. PM3 was used to those substituents on the ligands. The input file is listed below: #P ONIOM(B3LYP/gen:PM3) Pseudo=cards opt scf=(maxcycle=256) freq molecule specification Ni 0 S 3 1.00 0.7620000000D+01 -0.4082550000D+00 0.2294000000D+01 0.7455308000D+00 0.8760000000D+00 0.5325721000D+00 S 4 1.00 0.7620000000D+01 0.1872591000D+00 0.2294000000D+01 -0.3966964000D+00 0.8760000000D+00 -0.4954003000D+00 0.1153000000D+00 0.1084434000D+01 S 1 1.00 0.3960000000D-01 0.1000000000D+01 P 3 1.00 0.2366000000D+02 -0.4815580000D-01 0.2893000000D+01 0.6258473000D+00 0.9435000000D+00 0.4715158000D+00 P 4 1.00 0.2366000000D+02 0.7131470000D-02 0.2893000000D+01 -0.1089909500D+00 0.9435000000D+00 -0.4615260000D-01 0.8400000000D-01 0.8025519700D+00 P 1 1.00 0.2400000000D-01 0.1000000000D+01 D 4 1.00 0.4272000000D+02 0.3726990000D-01 0.1176000000D+02 0.1956103000D+00 0.3817000000D+01 0.4561273000D+00 0.1169000000D+01 0.5621587000D+00 D 1 1.00 0.2836000000D+00 0.1000000000D+01 **** 2 3 4 5 6 7 8 9 10 6-31++G** **** Ni 0 lanl2dz But, this job could not work properly and the following error message was printed in the output file. Standard basis: VSTO-3G (5D, 7F) =============================================================================== ==================================================== PSEUDOPOTENTIAL PARAMETERS =============================================================================== ==================================================== CENTER ATOMIC VALENCE ANGULAR POWER COORDINATES NUMBER NUMBER ELECTRONS MOMENTUM OF R EXPONENT COE FFICIENT X Y Z =============================================================================== ==================================================== WANTED AN INTEGER AS INPUT. FOUND AN END-OF-LINE FOR INPUT. STO-3G ? Error termination via Lnk1e in /usr/local/g98.a7//g98/l301.exe. Cannot G98 work properly when ONIOM and gen are used together? Any advices are prefered. Thanks in advance Yubo -- ============================================================ Dr. Yubo Fan Email: yubofan@mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 ============================================================ ?????????? It's possible, look this example: $RUNGAUSS %chk=teste_mcg.chk #P opt freq oniom(hf/gen:hf/gen) 6d 10f pseudo=cards Gaussian Test: 0 1 0 1 C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.100000 O 1.125833 0.000000 -0.650000 C -1.299038 0.000000 -0.750000 L H F -1.041506 0.000000 -2.126109 L F -2.033682 -1.142892 -0.412219 L F -2.033682 1.142892 -0.412219 L @./h-0.gbs **** @./c-0.gbs **** @./o-0.gbs **** @./f-0.gbs **** C 0 C 1 2 L=1 COMPONENT 1 1 8.56468 -.89371 L=0 COMPONENT 2 0 2.81497 1.92926 2 8.11296 14.88199 O 0 O 1 2 L=1 COMPONENT 1 1 16.11718 -.92550 L=0 COMPONENT 2 0 5.05348 1.96069 2 15.95333 29.13442 F 0 F 1 2 L=1 COMPONENT 1 1 20.73959 -.93258 L=0 COMPONENT 2 0 6.60488 2.03649 2 18.24092 27.86279 @./h-0.gbs **** @./c-0.gbs **** @./o-0.gbs **** @./f-0.gbs **** C 0 C 1 2 L=1 COMPONENT 1 1 8.56468 -.89371 L=0 COMPONENT 2 0 2.81497 1.92926 2 8.11296 14.88199 O 0 O 1 2 L=1 COMPONENT 1 1 16.11718 -.92550 L=0 COMPONENT 2 0 5.05348 1.96069 2 15.95333 29.13442 F 0 F 1 2 L=1 COMPONENT 1 1 20.73959 -.93258 L=0 COMPONENT 2 0 6.60488 2.03649 2 18.24092 27.86279 In your case it's because PM3 tries read pseudo potentials every time it is executed, so you must "remember" PM3 that there isn't pseudo potentials. Leave more than 2 blank lines at the end of the input and try again (I guess). Ata. -- Ataualpa Albert Carmo Braga atabraga@iqm.unicamp.br http://www.iqm.unicamp.br ????????? Yubo, In my experience, ONIOM has trouble reading pseudopotentials. Although there might be other ways to do it (and I'd love to hear if anyone suggests them), you need to use an IOp to get it to work. With only one QM layer, you might be able to just add IOP(3/17=8) to your route card. Otherwise, you'd need to do a non-standard route, where you include the 17=8 option in any line that begins with 3/5=7... . --Steve Steven Feldgus Subject: Re: CCL:Summary:DFT for hydrogen bond Date: Thu, 8 Feb 2001 17:25:44 -0200 From: Ataualpa Albert Carmo Braga To: Yubo Fan References: 1 >From GAMESS's manual: MOPAC parameters exist for the following elements. The quote means that these elements are treated as "sparkles" rather than as atoms with genuine basis functions. For MNDO: H Li * B C N O F Na' * Al Si P S Cl K' * ... Zn * Ge * * Br Rb' * ... * * Sn * * I * * ... Hg * Pb * For AM1: For PM3: H H * * B C N O F * Be * C N O F Na' * Al Si P S Cl Na' Mg Al Si P S Cl K' * ... Zn * Ge * * Br K' * ... Zn Ga Ge As Se Br Rb' * ... * * Sn * * I Rb' * ... Cd In Sn Sb Te I * * ... Hg * * * * * ... Hg Tl Pb Bi Ata. -- Ataualpa Albert Carmo Braga atabraga@iqm.unicamp.br http://www.iqm.unicamp.br Subject: Re: CCL:ONIOM and gen cannot work together Date: Thu, 8 Feb 2001 15:16:12 -0500 (EST) From: gaussian.com!csd@gaussian.com (Cust. Service Doug) Reply-To: gaussian.com!help%gaussian.com@gaussian.com To: uunet!mail.chem.tamu.edu!yubofan%gaussian.com@uunet.uu.net (Yubo Fan) Dr. Fan, First, the ONIOM methods cannot handle this case with PM3 because there is no PM3 parametriztion for Ni. You do need to be careful on using Gen and PSEUDO=CARDS as well. The problem with PM3 arises because the ONIOM model computes the full model at the low level of theory and the model system at the low level of theory, both of these require a parametrization for Ni. You can use UFF or a low level HF instead. The general basis and ECP input needs to be supplied in the order the calculation uses it and the Pseudo=Cards forces each layer to read an ECP input line whether it is used or not. Rev. A.9 implements the GenECP option to simplify this but if you choose to have GEN on more than one level or ExtraBasis you can still encounter this. The order is Low level on the Real or whole system. Next is the medium model with the intermediate method. Third the model system with the high level of theory. Then the corrections low level of theory on the medium model, the intermediate level of theory on the model and finally the low level of theory on the model system. In the case where there any two levels the three calculations using either the intermediate level of theory or the medium model are omitted. The low level of theory on the model system is done even in the three level case where it is not used for the ONIOM energy. So if you are using Rev. A.9 then switch to ONIOM(B3LYP/GenECP:UFF) or ONIOM(B3LYP/GenECP:HF/STO-3G). If you are using an earlier revision you will need to include a blank line before the General basis input and one after the general basis so that the PSEUDO=READ will get its empty input section and proceed. -- Douglas J. Fox Technical Support Gaussian, Inc. help@gaussian.com From chemistry-request@server.ccl.net Wed Feb 14 12:30:15 2001 Received: from mail3.uct.ac.za (mail3.uct.ac.za [137.158.128.18]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1EHUDw01140 for ; Wed, 14 Feb 2001 12:30:14 -0500 Received: from mort by mail3.uct.ac.za with local (Exim 2.01 #5) id 14Sx6S-0000EN-00; Wed, 14 Feb 2001 10:15:56 +0200 Received: by mail2.uct.ac.za (Mort 2.23alpha) id 809 from SHADBOLT@PSIPSY; Wed Feb 14 10:15:56 2001 From: "Shadbolt, S, Sheila" To: pradesai@bol.net.in Date: Wed, 14 Feb 2001 09:31:41 SAST-2 Subject: Fwd: Re: CCL:Review on Principle Component Analysis CC: chemistry@ccl.net, Christopher.Whitehead@pfizer.com Priority: normal In-reply-to: <6944FBE0F687D411823D00508B6095FA26B365@aaunderdog.research.aa.wl.com> X-mailer: Pegasus Mail for Windows (v2.54) Message-Id: Here are 2 references that may help: 1) Book Chemometrics, mathematics and statistics in chemistry. Edited by B.R Kowalski D. Reidel publishing company , 1984 Chapter: Multivariate data analysis in chemistry. pp17-95 2) Article Principle component analysis Wold, S., Esbensen, K. and Geladi, P. Chemometrics and intelligent laboratory systems, 2 (1987) 37-52 Sheila Shadbolt ****************************** S. Shadbolt Department of Chemistry U.C.T ******************************* From chemistry-request@server.ccl.net Wed Feb 14 16:45:59 2001 Received: from mail1.doit.wisc.edu (mail1.doit.wisc.edu [144.92.9.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1ELjxw02016 for ; Wed, 14 Feb 2001 16:45:59 -0500 Received: from [128.104.71.140] by mail1.doit.wisc.edu id PAA87040 (8.9.1/50); Wed, 14 Feb 2001 15:46:00 -0600 Message-Id: <200102142146.PAA87040@mail1.doit.wisc.edu> From: uddin@chem.wisc.edu To: CHEMISTRY@ccl.net Date: Wed, 14 Feb 2001 15:42:50 -0600 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:G98 .rwf file X-Confirm-Reading-To: uddin@chem.wisc.edu X-pmrqc: 1 Priority: normal References: <3A8A6AC7.25EBE519@york.ac.uk> In-reply-to: X-mailer: Pegasus Mail for Win32 (v3.12b) Hi Jeff, If the .rwf is the real problem, then you can split the file. You need to specify the location of the file on the disk where you want to write. The format is %RWF=loc1,size1,loc2,size2,...... You can write a line of 120 character at most. Look at chapter2 of gaussian98 manual for more information. The %mem is used to control the available dynamic memory which can't control the size of .rwf. You can also reduce the file size by suppressing some of the unnecessary calculations such as raman intensity in frequency jobs etc.. Cheers, Jamal Uddin On 14 Feb 01, at 14:49, Jeff Chen wrote: > > > To all the computational Chemistry experts, > > I am currently using G98 to run a few MP2 jobs with a relatively large > basis set. However, the ".rwf" file in the scratch directory ends up > becoming so ridiculously huge and it eventually crashes the system > every time I try. Can any one please tell me how to reduce that ".rwf" > file without altering the nature of my calculations. I tried the %mem > keyword but it did not help out at all. Please please Help. > > Thank you sincerely > > The ignorant one > Jeff Chen > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: > gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: > http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > >